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PEAKDALE-ZINC01740518

 MMsINC code: MMs02614826
Type: Neutral
Formula: C13H10F3N3O
SMILES:   FC(F)(F)c1nc2c(cc1C(=O)NCC=C)cncc2
InChI:   InChI=1/C13H10F3N3O/c1-2-4-18-12(20)9-6-8-7-17-5-3-10(8)19-11(9)13(14,15)16/h2-3,5-7H,1,4H2,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.237 g/mol  logS: -2.56711  SlogP: 2.8759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304809  Sterimol/B1: 2.55033  Sterimol/B2: 3.22368  Sterimol/B3: 3.24021
  Sterimol/B4: 6.73142  Sterimol/L: 14.6469 
 
 Surface and Volume Properties
  Accessible surface: 472.281  Positive charged surface: 257.785  Negative charged surface: 208.938  Volume: 234.375
  Hydrophobic surface: 259.053  Hydrophilic surface: 213.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.